4,6-Dioxo-6-phenylhexanoic acid

Base Information

• Chemical Name: 4,6-Dioxo-6-phenylhexanoic acid
• CAS No.: 114150-57-1
• Molecular Formula: C12H12O4
• Molecular Weight: 220.225
• Hs Code.: 2918300090
• DSSTox Substance ID: DTXSID30561033
• Nikkaji Number: J316.918I
• Wikidata: Q82444692
• Mol file: 114150-57-1.mol

Synonyms:4,6-Dioxo-6-phenylhexanoic acid;114150-57-1;4,6-Dioxo-6-phenylhexanoicacid;SCHEMBL6563638;DTXSID30561033;MFCD12025948;AKOS005073868;SS-3025;Benzenehexanoic acid, gamma,epsilon-dioxo-;CS-0335293;J-514168

Chemical Property of 4,6-Dioxo-6-phenylhexanoic acid

Chemical Property:

• PSA: 71.44000
• LogP: 1.69330
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 220.07355886
• Heavy Atom Count: 16
• Complexity: 277

Purity/Quality:

97% ^*data from raw suppliers

4,6-Dioxo-6-phenylhexanoic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C(=O)CC(=O)CCC(=O)O

Technology Process of 4,6-Dioxo-6-phenylhexanoic acid

There total 1 articles about 4,6-Dioxo-6-phenylhexanoic acid which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

succinic acid anhydride (108-30-5) + acetophenone (98-86-2) → 4,6-dioxo-6-phenyl-hexanoic acid (114150-57-1)

Guidance literature:

With lithium diisopropyl amide; Yield given. Multistep reaction; 1) THF, -78 deg C, 30 min, 2a) -78 deg C, 1 h, 2b) rt, 1 h;

DOI:10.1021/jo00297a091

Reference yield: 69.0%

3-chloro-6-hydrazinylpyridazine hydrochloride (856847-88-6) + 4,6-dioxo-6-phenyl-hexanoic acid (114150-57-1) → C16H13ClN4O2 (1254703-62-2)

Guidance literature:

With triethylamine; In methanol; at 20 ℃; Inert atmosphere; Reflux;

Reference yield:

4,6-dioxo-6-phenyl-hexanoic acid (114150-57-1) → 4-{3-[4-(3-(2-ethoxycarbonyl-ethyl)-5-phenyl-pyrazol-1-yl)-3-methyl-phenyl]-propargylamino}benzamidine (276673-59-7)

Guidance literature:

Multi-step reaction with 3 steps

1: triethylamine / methanol

2: 1,1'-carbonyldiimidazole / ethanol; dichloromethane

3: triethylamine; trifluoroacetic acid / tetrakis(triphenylphosphine)palladium ⁽⁰⁾ / acetonitrile

With triethylamine; 1,1'-carbonyldiimidazole; trifluoroacetic acid; tetrakis(triphenylphosphine)palladium ⁽⁰⁾; In methanol; ethanol; dichloromethane; acetonitrile;

upstream raw materials:

succinic acid anhydride

acetophenone

Downstream raw materials:

C₁₆H₁₃ClN₄O₂

C₁₇H₁₆N₄O₃

C₁₆H₁₄N₄O₃

C₁₇H₁₆N₄O₄S

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